thiolan-2-one

C4H6OS — CID 13852

IUPACthiolan-2-one
SMILESO=C1CCCS1
InChIInChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
InChIKeyKMSNYNIWEORQDJ-UHFFFAOYSA-N
MW102.16 g/mol
LogP1.04
Rot. Bonds

About thiolan-2-one

thiolan-2-one (PubChem CID 13852) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol. Its IUPAC name is thiolan-2-one.

Molecular Properties

Compound Namethiolan-2-one
PubChem CID13852
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Namethiolan-2-one
SMILESO=C1CCCS1
InChIInChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
InChIKeyKMSNYNIWEORQDJ-UHFFFAOYSA-N
XLogP1.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiolan-2-one?
The IUPAC name of thiolan-2-one (CID 13852) is thiolan-2-one.
What is the SMILES notation for thiolan-2-one?
The canonical SMILES for thiolan-2-one is O=C1CCCS1.
What is the InChIKey of thiolan-2-one?
The InChIKey is KMSNYNIWEORQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2.
What are the key properties of thiolan-2-one?
thiolan-2-one has a molecular weight of 102.16 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-2-one is sourced from PubChem (CID 13852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).